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Merged
merged 1 commit into from
Nov 25, 2024
Merged

Update overlap_new.cpp #5581

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19 changes: 12 additions & 7 deletions source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -41,7 +41,8 @@ void hamilt::OverlapNew<hamilt::OperatorLCAO<TK, TR>>::initialize_SR(Grid_Driver
for (int iat1 = 0; iat1 < ucell->nat; iat1++)
{
auto tau1 = ucell->get_tau(iat1);
int T1, I1;
int T1=0;
int I1=0;
ucell->iat2iait(iat1, &I1, &T1);
AdjacentAtomInfo adjs;
GridD->Find_atom(*ucell, tau1, T1, I1, &adjs);
Expand Down Expand Up @@ -84,8 +85,8 @@ void hamilt::OverlapNew<hamilt::OperatorLCAO<TK, TR>>::calculate_SR()
for (int iap = 0; iap < this->SR->size_atom_pairs(); ++iap)
{
hamilt::AtomPair<TR>& tmp = this->SR->get_atom_pair(iap);
int iat1 = tmp.get_atom_i();
int iat2 = tmp.get_atom_j();
const int iat1 = tmp.get_atom_i();
const int iat2 = tmp.get_atom_j();
const Parallel_Orbitals* paraV = tmp.get_paraV();

for (int iR = 0; iR < tmp.get_R_size(); ++iR)
Expand Down Expand Up @@ -116,9 +117,11 @@ void hamilt::OverlapNew<hamilt::OperatorLCAO<TK, TR>>::cal_SR_IJR(const int& iat
// ---------------------------------------------
// get info of orbitals of atom1 and atom2 from ucell
// ---------------------------------------------
int T1, I1;
int T1=0;
int I1=0;
this->ucell->iat2iait(iat1, &I1, &T1);
int T2, I2;
int T2=0;
int I2=0;
this->ucell->iat2iait(iat2, &I2, &T2);
Atom& atom1 = this->ucell->atoms[T1];
Atom& atom2 = this->ucell->atoms[T2];
Expand Down Expand Up @@ -188,14 +191,15 @@ void hamilt::OverlapNew<hamilt::OperatorLCAO<TK, TR>>::contributeHR()
template <typename TK, typename TR>
void hamilt::OverlapNew<hamilt::OperatorLCAO<TK, TR>>::contributeHk(int ik)
{
// if k vector is not changed, then do nothing and return, only for gamma_only case
//! if k vector is not changed, then do nothing and return, only for gamma_only case
if (this->kvec_d[ik] == this->kvec_d_old && std::is_same<TK, double>::value)
{
return;
}
ModuleBase::TITLE("OverlapNew", "contributeHk");
ModuleBase::timer::tick("OverlapNew", "contributeHk");
// set SK to zero and then calculate SK for each k vector

//! set SK to zero and then calculate SK for each k vector
this->hsk->set_zero_sk();
if (ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver))
{
Expand All @@ -207,6 +211,7 @@ void hamilt::OverlapNew<hamilt::OperatorLCAO<TK, TR>>::contributeHk(int ik)
const int ncol = this->SR->get_atom_pair(0).get_paraV()->get_col_size();
hamilt::folding_HR(*this->SR, this->hsk->get_sk(), this->kvec_d[ik], ncol, 0);
}

// update kvec_d_old
this->kvec_d_old = this->kvec_d[ik];

Expand Down
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